Polycyclic energetic materials make up a distinctive class of conjugated structures that consist of two or more rings. In this work, 1,3-bis(3,5-dinitro-1-pyrazol-4-yl)-4,6-dinitrobenzene () was synthesized and investigated in detail as a polycyclic heat-resistant energetic molecule that can be deprotonated by bases to obtain its anionic (-) salts. All compounds were thoroughly characterized by H and C NMR, infrared spectroscopy, high-resolution mass spectrometry, and elemental analysis. The structural features of and its salts were investigated by single-crystal X-ray diffraction and analyzed by different kinds of computing software, like Multiwfn, Gaussian 09W, and so on. In addition, their thermal decomposition temperatures were evaluated by differential scanning calorimetry to be 319.8-329.0 °C, revealing that they possessed high thermal stabilities. The results of impact sensitivity and friction sensitivity analysis confirm that these energetic compounds were insensitive. The detonation properties of neutral compound and all its nonmetallic salts were calculated by the EXPLO5 v6.05.04 program. The results revealed that their detonation performances were higher than those of the widely used heat-resistant explosive 2,2',4,4',6,6'-hexanitrostilbene (). Combining the above results, it is reasonable to suggest that these compounds have the potential to be heat-resistant energetic materials.
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